Chinese Physics · 2005 · 12 citations · 0 references
Natural SciencesChemistryPhysicsQuantum ChemistrySpectroscopyTheoretical ChemistryAb Initio MethodsDensity Functional TheoryElectronic SpectroscopyElectronic StructureHartree-fock TheoryMolecular Orbital TheoryElectronic Structure AnalysisElectronic Structure DeterminationImpact EnergyMolecular Orbital AnalysisOrbital OrderingValence Electrons
Electronic states of CF2Cl2 (dichlorodifluoromethane, Freon 12) have been studied using a new type of electron momentum spectrometer with a very high efficiency at an impact energy of 1200 eV plus binding energy. The experimental electron momentum profiles are compared with the density functional theory (DFT) and Hartree–Fock (HF) calculations. The relationship between orbital assignments in different coordinate systems is discussed. A new method of difference analysis based on the new type of electron momentum spectrometer is used to clarify the ambiguities regarding the orbital ordering.